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4-Aminobenzylalkohol
(4-Aminophenyl)methanol · P-AMINOBENZYL ALCOHOL · 4-AminobenzyL · 4-Aminobenzyl alcoho · AMinobenzeneMethanol · 4-AMINOBENZYL ALCOHOL · Benzocaine impurity A · p-Aminobenzenecarbinol
Identifikatoren & physikalische Daten
| CAS No. | 623-04-1 |
|---|---|
| Summenformel | C7H9NO |
| Durchschnittliche Molmasse | 123,15 g/mol |
| Monoisotopische Masse | 123,06841391 g/mol |
| SMILES | Nc1ccc(CO)cc1 |
| InChIKey | AXKGIPZJYUNAIW-UHFFFAOYSA-N |
| PubChem CID | 69331 |
| ChEMBL | CHEMBL4087737 |
| EC No. | 210-767-5 |
| DTXSID | DTXSID20211353 |
| Lokaler Name | 4-Aminobenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 77 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | -0.22 |
| Schmelzpunkt | 60-65 °C(lit.) |
| Siedepunkt | 171°C/11mmHg(lit.) |
| Dichte | 1.0877 (rough estimate) |
| Brechungsindex | 1.5380 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Soluble), Methanol (Slightly)Soluble in alcohol, ether and benzene. Partially soluble in water. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 14.82±0.10(Predicted) |
| Farbe | Yellow to brown |
| BRN | 2078680 |
| Stabilität | Stable, but air and light sensitive. Incompatible with strong oxidizing agents, strong acids. Combustible. |
| InChI | 1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2 |
| InChIKey | AXKGIPZJYUNAIW-UHFFFAOYSA-N |
| SMILES | Nc1ccc(CO)cc1 |
| CAS Datenbank | 623-04-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (13.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (13.7%) |
| F | 4.7-8-10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29221990 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Aminobenzyl alcohol is used in the synthesis of 4-{N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutylamino}benzyl ester. It is also used as an intermediate in organic synthesis and pharmaceutical products.